2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C28H32N4O5 — CID 90182087

IUPAC2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccn(CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)c(=O)n1
InChIInChI=1S/C28H32N4O5/c1-28(2,3)23-14-15-32(27(37)31-23)18-24(33)29-21(16-19-10-6-4-7-11-19)25(34)30-22(26(35)36)17-20-12-8-5-9-13-20/h4-15,21-22H,16-18H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyYDVHKKKOLOAWJY-UHFFFAOYSA-N
MW504.59 g/mol
LogP2.08
Rot. Bonds10

About 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 90182087) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID90182087
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccn(CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)c(=O)n1
InChIInChI=1S/C28H32N4O5/c1-28(2,3)23-14-15-32(27(37)31-23)18-24(33)29-21(16-19-10-6-4-7-11-19)25(34)30-22(26(35)36)17-20-12-8-5-9-13-20/h4-15,21-22H,16-18H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyYDVHKKKOLOAWJY-UHFFFAOYSA-N
XLogP2.08
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

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(2R)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]-3-phenylpropanoic acid
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2-[[2-(6-fluoroindol-1-yl)acetyl]amino]-3-phenylpropanoic acid
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CID 61174366
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(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid
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(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
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2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 90182087) is 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is CC(C)(C)c1ccn(CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)c(=O)n1.
What is the InChIKey of 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YDVHKKKOLOAWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2,3)23-14-15-32(27(37)31-23)18-24(33)29-21(16-19-10-6-4-7-11-19)25(34)30-22(26(35)36)17-20-12-8-5-9-13-20/h4-15,21-22H,16-18H2,1-3H3,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 504.59 g/mol, XLogP of 2.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90182087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).